Molecule

ID:36253

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₃O₅
Molecular Mass
347.36574
Exact Mass
347.14812079
Charge
0
InChI
InChI=1S/C17H21N3O5/c1-17(2)13(14(17)16(22)23)15(21)19-9-7-18(8-10-19)11-3-5-12(6-4-11)20(24)25/h3-6,13-14H,7-10H2,1-2H3,(H,22,23)
InChIKey
NXOJDWWMFVLDHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C(C1(C)C)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)(C)C
Calculated Properties
JChem
Acid pKa
4.1914916
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.35813656
LogD (pH = 7.4)
-1.3543446
Log P
1.6848947
Molar Refractivity
90.7954
Polarizability
33.954967
Polar Surface Area
106.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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